Coupled Cluster Theory with Induced-Dipole Polarizable Embedding for Ground and Excited States.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00468
Abstract: In this work, we present the theory and implementation of the coupled cluster single and double excitations (CCSD) method combined with a classical polarizable molecular mechanics force field (MMPol) based on the induced dipole model.… read more here.
Keywords: cluster theory; theory induced; induced dipole; coupled cluster ... See more keywords
Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Physics"
DOI: 10.1063/1.4983065
Abstract: Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural to combine… read more here.
Keywords: projected hartree; theory; coupled cluster; cluster theory ... See more keywords
Analytic response relativistic coupled-cluster theory: the first application to indium isotope shifts
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Physics"
DOI: 10.1088/1367-2630/ab66dd
Abstract: With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to determine the atomic… read more here.
Keywords: shift; cluster theory; isotope; coupled cluster ... See more keywords
Relativistic coupled-cluster-theory study for low-energy electron scattering with argon
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review A"
DOI: 10.1103/physreva.102.012824
Abstract: In this work, we carry out an comprehensive study for the electron scattering with atomic argon in the framework of relativistic box-variational method. The phase shifts first are extracted from relativistic coupled-cluster-theory calculations. Then the… read more here.
Keywords: relativistic coupled; study; coupled cluster; electron scattering ... See more keywords
Coupled Cluster Theory in Materials Science
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Materials"
DOI: 10.3389/fmats.2019.00123
Abstract: In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the connection… read more here.
Keywords: materials science; coupled cluster; theory materials; cluster theory ... See more keywords
Psychological Construction and Cultivation of New Entrepreneurs Using Industrial Cluster Theory and Multidimensional Structure Model
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Psychology"
DOI: 10.3389/fpsyg.2021.693377
Abstract: This study aims to analyze the influencing factors and training plans of cultivating new entrepreneurs in the new era based on industrial cluster theory. First, the status of the research on the correlation between psychological… read more here.
Keywords: new entrepreneurs; industrial cluster; entrepreneurial performance; cluster theory ... See more keywords